Summary

IMPPAT Phytochemical identifier: IMPHY002698

Phytochemical name: 4-[(2S,3S,4R,5R)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol

Synonymous chemical names:
fragransin c1

External chemical identifiers:
CID:13870579, ZINC:ZINC000034173088

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Chemical structure information

SMILES:
COc1cc(ccc1O)[C@@H]1O[C@@H]([C@H]([C@H]1C)C)c1cc(OC)c(c(c1)OC)O

InChI:
InChI=1S/C21H26O6/c1-11-12(2)21(14-9-17(25-4)19(23)18(10-14)26-5)27-20(11)13-6-7-15(22)16(8-13)24-3/h6-12,20-23H,1-5H3/t11-,12+,20-,21+/m1/s1

InChIKey:
KBIHHHDCLJQNHG-DGWQTREISA-N

DeepSMILES:
COcccccc6O))))[C@@H]O[C@@H][C@H][C@H]5C))C))cccOC))ccc6)OC)))O

Functional groups:
COC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCC(c3ccccc3)O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCC(C3CCCCC3)O2)CC1

Scaffold Graph level:
C1CCC(C2CCC(C3CCCCC3)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Furanoid lignans

ClassyFire Subclass: Tetrahydrofuran lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Furanoid lignans

NP-Likeness score: 1.206

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Chemical structure download